4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C11H17NO3 — CID 164834219

IUPAC4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC(CO)C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C11H17NO3/c1-6-3-4-7(5-13)9-8(6)10(14)12(2)11(9)15/h6-9,13H,3-5H2,1-2H3
InChIKeyFHFIJAKUNMTTAP-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.26
Rot. Bonds1

About 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 164834219) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID164834219
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC(CO)C2C(=O)N(C)C(=O)C12
InChIInChI=1S/C11H17NO3/c1-6-3-4-7(5-13)9-8(6)10(14)12(2)11(9)15/h6-9,13H,3-5H2,1-2H3
InChIKeyFHFIJAKUNMTTAP-UHFFFAOYSA-N
XLogP0.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-Butyl-5-fluoro-6-hydroxy-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 143035412
(3aR,5S,5aS,7R,7aR,7bS)-7-(hydroxymethyl)-2,5-dimethyl-3a,4,5,5a,6,7,7a,7b-octahydrocyclobuta[e]isoindole-1,3-dione
CID 162415713
(3R,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10012313
3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 12394610
5-Hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 89276547
3-hydroxy-2,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 91223094
1-hydroxy-2-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isoindol-3-one
CID 91502133
2-(3-Hydroxypropyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 139838715
(3aS,7aR)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 141804863
3-hydroxy-2-octyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 141914518
2-Methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindole-5-carboxylic acid
CID 144017748
(3S,3aR,7aS)-3-hydroxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
CID 10080787

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 164834219) is 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC(CO)C2C(=O)N(C)C(=O)C12.
What is the InChIKey of 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FHFIJAKUNMTTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6-3-4-7(5-13)9-8(6)10(14)12(2)11(9)15/h6-9,13H,3-5H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 211.26 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2,7-dimethyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 164834219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).